Project name: 316ae122fba99f9

Chain sequence(s)	A: QSVVTQPPSVSGTPGQRVTISCSGSTSNIGTNPVNWYQHLPGTAPKLLIYSDNRRPSGVPDRFSGSRSGTSASLAISGLQSEDEGDYYCAPWDDSLNGWVFGGGTRVTVL
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/316ae122fba99f9/tmp/folded.pdb                (00:00:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:34)

• Minimal score value: -2.8752
• Maximal score value: 2.157
• Average score: -0.6026
• Total score value: -66.282

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	Q	A	-0.8563
2	S	A	-0.0409
3	V	A	1.0061
4	V	A	0.0000
5	T	A	0.1353
6	Q	A	-0.4222
7	P	A	-0.7360
8	P	A	-1.0132
9	S	A	-1.1069
10	V	A	-0.6558
11	S	A	-0.4932
12	G	A	0.0000
13	T	A	-0.4037
14	P	A	-1.1945
15	G	A	-1.7025
16	Q	A	-2.3730
17	R	A	-2.6800
18	V	A	0.0000
19	T	A	-0.6552
20	I	A	0.0000
21	S	A	-0.4309
22	C	A	0.0000
23	S	A	-0.3572
24	G	A	-0.2406
25	S	A	-0.3476
26	T	A	-0.7213
27	S	A	-0.6112
28	N	A	0.0000
29	I	A	0.0000
30	G	A	-0.6302
31	T	A	-0.6003
32	N	A	-0.6673
33	P	A	-0.5857
34	V	A	0.0000
35	N	A	-0.1327
36	W	A	0.0000
37	Y	A	0.2181
38	Q	A	0.0000
39	H	A	-0.9013
40	L	A	-0.7259
41	P	A	-0.5838
42	G	A	-0.5774
43	T	A	-0.4973
44	A	A	-0.4213
45	P	A	-0.7029
46	K	A	-0.8298
47	L	A	-0.0523
48	L	A	0.0000
49	I	A	0.0000
50	Y	A	-0.9480
51	S	A	-1.3066
52	D	A	-1.8069
53	N	A	-2.6574
54	R	A	-2.8752
55	R	A	-2.2508
56	P	A	-0.9800
57	S	A	-0.8072
58	G	A	-0.8532
59	V	A	-1.0737
60	P	A	-1.2851
61	D	A	-2.1862
62	R	A	-1.5890
63	F	A	0.0000
64	S	A	-1.4506
65	G	A	-1.4094
66	S	A	-1.4038
67	R	A	-1.5144
68	S	A	-1.0029
69	G	A	-0.9217
70	T	A	-0.7195
71	S	A	-0.7920
72	A	A	0.0000
73	S	A	-0.7132
74	L	A	0.0000
75	A	A	-0.6233
76	I	A	0.0000
77	S	A	-1.7597
78	G	A	-1.7524
79	L	A	0.0000
80	Q	A	-1.8423
81	S	A	-1.5134
82	E	A	-2.4212
83	D	A	0.0000
84	E	A	-2.0809
85	G	A	0.0000
86	D	A	-1.3740
87	Y	A	0.0000
88	Y	A	0.0748
89	C	A	0.0000
90	A	A	0.0000
91	P	A	0.0000
92	W	A	0.4302
93	D	A	0.0000
94	D	A	-1.7093
95	S	A	-0.8475
96	L	A	0.4805
97	N	A	-0.9435
98	G	A	0.2630
99	W	A	1.4586
100	V	A	1.9132
101	F	A	2.1570
102	G	A	0.8953
103	G	A	-0.2236
104	G	A	-0.6098
105	T	A	0.0000
106	R	A	-2.3755
107	V	A	0.0000
108	T	A	-0.7588
109	V	A	-0.2989
110	L	A	1.3172

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	-0.3856	4.8487
4.5	-0.4251	4.8487
5.0	-0.4708	4.8487
5.5	-0.5174	4.8487
6.0	-0.5596	4.8487
6.5	-0.5934	4.8487
7.0	-0.6187	4.8487
7.5	-0.6387	4.8487
8.0	-0.6551	4.8487
8.5	-0.6664	4.8487
9.0	-0.6704	4.8486